3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 765146
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O4/c27-22(23-12-17-10-18(25-24-17)15-4-2-1-3-5-15)21-11-16(26-30-21)8-14-6-7-19-20(9-14)29-13-28-19/h1-7,9-10,21H,8,11-13H2,(H,23,27)(H,24,25)
• InChIKey: LUQSSTUMAGNQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.487944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6718495
• LogD (pH = 7.4): 2.6736066
• Log P: 2.6736639
• 摩尔折射率: 108.4682 cm^3
• 极化性: 43.078617 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.22
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6